Navigation

HEAS Data Platform · Materials Science Database

CaHo6IrI12

Alexandria ALEX

Alex-ID: agm022166312 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
CaHo6IrI12
Alex-ID
agm022166312
Elements
4
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
779.46
ų
Cell a
9.7723
Å
Cell b
9.7723
Å
Cell c
9.7723
Å
α angle
106.89
°
β angle
106.89
°
γ angle
106.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHo6IrI12
Ca
1.00 · 5.0%
Ho
6.00 · 30.0%
Ir
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3114
eV/atom
Corrected total energy
-83.1641
eV
Raw total energy
-83.1641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8778
Total magnetisation
1.0176
μB

Additional Information

Prototype ID

ABC6D12_1_spg148

Decomposition

CaHo6IrI12

Computed at

2024-09-25 17:44:06.877660

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm022166312).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm022166312
data_agm022166312
_cell_length_a     9.77235
_cell_length_b     9.77235
_cell_length_c     9.77235
_cell_angle_alpha  106.89384
_cell_angle_beta   106.89384
_cell_angle_gamma  106.89384
_cell_volume       779.45711
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.29778 0.09618 0.02355 1.00000
  Ho2 Ho 0.97645 0.70222 0.90382 1.00000
  Ho3 Ho 0.70222 0.90382 0.97645 1.00000
  Ho4 Ho 0.90382 0.97645 0.70222 1.00000
  Ho5 Ho 0.09618 0.02355 0.29778 1.00000
  Ho6 Ho 0.02355 0.29778 0.09618 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  I1 I 0.85064 0.62249 0.54358 1.00000
  I2 I 0.92651 0.32275 0.77695 1.00000
  I3 I 0.32275 0.77695 0.92651 1.00000
  I4 I 0.77695 0.92651 0.32275 1.00000
  I5 I 0.37751 0.45642 0.14936 1.00000
  I6 I 0.54358 0.85064 0.62249 1.00000
  I7 I 0.22305 0.07349 0.67725 1.00000
  I8 I 0.67725 0.22305 0.07349 1.00000
  I9 I 0.07349 0.67725 0.22305 1.00000
  I10 I 0.45642 0.14936 0.37751 1.00000
  I11 I 0.14936 0.37751 0.45642 1.00000
  I12 I 0.62249 0.54358 0.85064 1.00000
Get direct link